2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-N,6-dimethyl-4a,5-dihydroquinolin-4-amine

C20H23N3O2S — CID 71262334

IUPAC2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-N,6-dimethyl-4a,5-dihydroquinolin-4-amine
SMILESCNC1=CC(N2CCS(=O)(=O)c3ccccc3C2)=NC2=CC=C(C)CC21
InChIInChI=1S/C20H23N3O2S/c1-14-7-8-17-16(11-14)18(21-2)12-20(22-17)23-9-10-26(24,25)19-6-4-3-5-15(19)13-23/h3-8,12,16,21H,9-11,13H2,1-2H3
InChIKeyUJNQQZBIVDOARC-UHFFFAOYSA-N
MW369.49 g/mol
LogP2.64
Rot. Bonds1

About 2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-N,6-dimethyl-4a,5-dihydroquinolin-4-amine

2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-N,6-dimethyl-4a,5-dihydroquinolin-4-amine (PubChem CID 71262334) has the molecular formula C20H23N3O2S and a molecular weight of 369.49 g/mol. Its IUPAC name is 2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-N,6-dimethyl-4a,5-dihydroquinolin-4-amine.

Molecular Properties

Compound Name2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-N,6-dimethyl-4a,5-dihydroquinolin-4-amine
PubChem CID71262334
Molecular FormulaC20H23N3O2S
Molecular Weight369.49 g/mol
Exact Mass369.15
IUPAC Name2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-N,6-dimethyl-4a,5-dihydroquinolin-4-amine
SMILESCNC1=CC(N2CCS(=O)(=O)c3ccccc3C2)=NC2=CC=C(C)CC21
InChIInChI=1S/C20H23N3O2S/c1-14-7-8-17-16(11-14)18(21-2)12-20(22-17)23-9-10-26(24,25)19-6-4-3-5-15(19)13-23/h3-8,12,16,21H,9-11,13H2,1-2H3
InChIKeyUJNQQZBIVDOARC-UHFFFAOYSA-N
XLogP2.64
TPSA61.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.49
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-N,6-dimethyl-4a,5-dihydroquinolin-4-amine?
The IUPAC name of 2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-N,6-dimethyl-4a,5-dihydroquinolin-4-amine (CID 71262334) is 2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-N,6-dimethyl-4a,5-dihydroquinolin-4-amine.
What is the SMILES notation for 2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-N,6-dimethyl-4a,5-dihydroquinolin-4-amine?
The canonical SMILES for 2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-N,6-dimethyl-4a,5-dihydroquinolin-4-amine is CNC1=CC(N2CCS(=O)(=O)c3ccccc3C2)=NC2=CC=C(C)CC21.
What is the InChIKey of 2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-N,6-dimethyl-4a,5-dihydroquinolin-4-amine?
The InChIKey is UJNQQZBIVDOARC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O2S/c1-14-7-8-17-16(11-14)18(21-2)12-20(22-17)23-9-10-26(24,25)19-6-4-3-5-15(19)13-23/h3-8,12,16,21H,9-11,13H2,1-2H3.
What are the key properties of 2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-N,6-dimethyl-4a,5-dihydroquinolin-4-amine?
2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-N,6-dimethyl-4a,5-dihydroquinolin-4-amine has a molecular weight of 369.49 g/mol, XLogP of 2.64, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-N,6-dimethyl-4a,5-dihydroquinolin-4-amine is sourced from PubChem (CID 71262334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).